Ab initio vibrational spectra and structure of the ground state of HeScH2+

Title: Ab initio vibrational spectra and structure of the ground state of HeScH2+
Creator: Wilson, David J. D.; von Nagy-Felsobuki, E. I.
Relation: Molecular Physics Vol. 103, no. 4, p. 507-520
Publisher: Taylor & Francis
Resource Type: journal article
Date: 2005
Description: Potential energy and dipole moment surfaces of the (1)A' ground state of HeScH2+ have been calculated using both the internally contracted single and double excitation multireference configuration interaction and the coupled- cluster singles and doubles augmented by a perturbative treatment of triple excitations levels of theory. Analytical functions have been fitted to the discrete surfaces employing a multidimensional least squares approach. These analytical functions have subsequently been embedded within a rectilinear normal- coordinate vibrational Hamiltonian in order to calculate vibrational states and transition intensities for low- lying states of HeScH2+.
Subject: electronic structure; polyatomic molecules; water vapor; stabilities; strengths; cations; Ne; Ar
Identifier: uon:653
Identifier: http://hdl.handle.net/1959.13/24535
Identifier: ISSN:1362-3028
Language: eng
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